Mrv0541 02231223282D          

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M  END
> <DATABASE_ID>
BMDB0009345

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)47-38-40(39-49-50(44,45)48-37-35-42)46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,33,36,40H,3-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b19-17-,22-21-,28-26-,36-33-/t40-/m1/s1

> <INCHI_KEY>
XSAOJHHWYPVZAT-OVKADEIYSA-N

> <FORMULA>
C41H76NO7P

> <MOLECULAR_WEIGHT>
726.0184

> <EXACT_MASS>
725.535940303

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.72940848725514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.28

> <JCHEM_LOGP>
11.536199688558835

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868821886734743

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
213.09620000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009345

> <GENERIC_NAME>
PE(20:3(5Z,8Z,11Z)/P-16:0)

$$$$